[package]
name = "dreid-forge"
version = "0.2.0"
authors = [
    "Tony Kan <tonykan@caltech.edu>",
    "William A. Goddard III <wag@caltech.edu>",
]
license = "MIT"
repository = "https://github.com/caltechmsc/dreid-forge"
edition = "2024"
description = "A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems."
keywords = [
    "force-field",
    "dreiding",
    "chemoinformatics",
    "bioinformatics",
    "molecular-dynamics",
]
categories = ["science", "simulation", "command-line-utilities"]
readme = "README.md"
exclude = ["examples/"]

[dependencies]
thiserror = "2.0.17"
toml = "0.9.7"
serde = { version = "1.0.188", features = ["derive"] }
indexmap = "2.12.1"
bio-forge = "0.2.2"
dreid-typer = "0.4.0"
cheq = "0.3.0"
anyhow = { version = "1.0.100", optional = true }
clap = { version = "4.4.53", features = ["derive"], optional = true }
indicatif = { version = "0.18.3", optional = true }

[lib]
name = "dreid_forge"
path = "src/lib.rs"

[[bin]]
name = "dforge"
path = "src/bin/dforge/main.rs"
required-features = ["cli"]

[features]
default = ["cli"]
cli = ["anyhow", "clap", "indicatif"]

[profile.release]
opt-level = 3
lto = true
codegen-units = 1
strip = true
